4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile

C21H12F3N3 — CID 134169784

IUPAC4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c(-c3ccccc3)nc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C21H12F3N3/c22-21(23,24)16-12-14(13-25)10-11-18(16)27-19-9-5-4-8-17(19)26-20(27)15-6-2-1-3-7-15/h1-12H
InChIKeyBGOICVPJMXAFSB-UHFFFAOYSA-N
MW363.34 g/mol
LogP5.58
Rot. Bonds2

About 4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile

4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 134169784) has the molecular formula C21H12F3N3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID134169784
Molecular FormulaC21H12F3N3
Molecular Weight363.34 g/mol
Exact Mass363.10
IUPAC Name4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(-n2c(-c3ccccc3)nc3ccccc32)c(C(F)(F)F)c1
InChIInChI=1S/C21H12F3N3/c22-21(23,24)16-12-14(13-25)10-11-18(16)27-19-9-5-4-8-17(19)26-20(27)15-6-2-1-3-7-15/h1-12H
InChIKeyBGOICVPJMXAFSB-UHFFFAOYSA-N
XLogP5.58
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-1-[5-(2-phenylbenzimidazol-1-yl)-4-(trifluoromethyl)-2-pyridinyl]benzimidazole
CID 134169891
4-(benzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile
CID 138526953
4-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(trifluoromethyl)benzonitrile
CID 133327751
4-[7-[6-(2-phenylbenzimidazol-1-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 142488094
1-[4-bromo-2-(2-phenylbenzimidazol-1-yl)phenyl]-2-phenylbenzimidazole
CID 141480526
4-[3-[6-(2-phenylbenzimidazol-1-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 142488066
4-[3,6-bis(triphenyl-λ4-sulfanyl)carbazol-9-yl]-3-(trifluoromethyl)benzonitrile
CID 138645638
1-(2-methylphenyl)-2-phenylbenzimidazole
CID 59359524
4-[2-[3-[4-carbazol-9-yl-3-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]-3-(trifluoromethyl)benzonitrile
CID 164744024
9-[4-(3-cyanocarbazol-9-yl)-2-(6-phenyl-2-pyridinyl)-5-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
CID 155216680
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzonitrile
CID 169301226
2-phenyl-1-[5-(2-phenylbenzimidazol-1-yl)benzo[c]phenanthren-8-yl]benzimidazole
CID 118011357

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile (CID 134169784) is 4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(-n2c(-c3ccccc3)nc3ccccc32)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is BGOICVPJMXAFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3/c22-21(23,24)16-12-14(13-25)10-11-18(16)27-19-9-5-4-8-17(19)26-20(27)15-6-2-1-3-7-15/h1-12H.
What are the key properties of 4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile?
4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 363.34 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylbenzimidazol-1-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134169784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).